#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/09/9000913.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000913
loop_
_publ_author_name
'Wechsler, B. A.'
'Prewitt, C. T.'
_publ_section_title
;
 Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure
 25.4 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              176
_journal_page_last               185
_journal_volume                  69
_journal_year                    1984
_chemical_formula_sum            'Fe O3 Ti'
_chemical_name_mineral           Ilmenite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.0691
_cell_length_b                   5.0691
_cell_length_c                   13.9849
_cell_formula_units_Z            6
_cell_volume                     311.209
_database_code_amcsd             0000932
_diffrn_ambient_pressure         2.54e+06
_exptl_crystal_density_diffrn    4.857
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe Ti O3'
_cod_database_code               9000913
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.00000 0.00000 0.35562 0.00861
Ti 0.00000 0.00000 0.14637 0.00671
O 0.31596 0.02301 0.24537 0.00773
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000932
